methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H51FN8O6 — CID 163593253

About methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163593253) has the molecular formula C42H51FN8O6 and a molecular weight of 782.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163593253
• Molecular Formula: C42H51FN8O6
• Molecular Weight: 782.92 g/mol
• Exact Mass: 782.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c(F)c3)ccc1-2)C(C)C
• InChI: InChI=1S/C42H51FN8O6/c1-22(2)34(48-41(54)56-5)39(52)50-17-7-9-32(50)37-44-21-31(46-37)28-15-12-25(20-29(28)43)24-11-14-27-26(19-24)13-16-30-36(27)47-38(45-30)33-10-8-18-51(33)40(53)35(23(3)4)49-42(55)57-6/h11-12,14-15,19-23,32-35H,7-10,13,16-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32-,33-,34-,35?/m0/s1
• InChIKey: GRHHEANDMJXURB-QPMRDEQLSA-N
• XLogP: 6.46
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.92
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163593253) is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c(F)c3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GRHHEANDMJXURB-QPMRDEQLSA-N. The full InChI is InChI=1S/C42H51FN8O6/c1-22(2)34(48-41(54)56-5)39(52)50-17-7-9-32(50)37-44-21-31(46-37)28-15-12-25(20-29(28)43)24-11-14-27-26(19-24)13-16-30-36(27)47-38(45-30)33-10-8-18-51(33)40(53)35(23(3)4)49-42(55)57-6/h11-12,14-15,19-23,32-35H,7-10,13,16-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32-,33-,34-,35?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 782.92 g/mol, XLogP of 6.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163593253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).